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Summary Geometry Related PDB entries

QWM

Summary

Name:	N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
Formula:	C19 H23 F3 N6
Formal charge:	0
Formula weight:	392.421 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits	2.0.7	~{N}2,~{N}4-bis[(1~{R})-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(c2nc(NC(C)C1CC1)nc(n2)NC(C3CC3)C)nc(C(F)(F)F)ccc4
InChI	InChI	1.03	InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1
InChIKey	InChI	1.03	KRSKURCJOGAEOS-GHMZBOCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)c3cccc(n3)C(F)(F)F)C4CC4
SMILES	CACTVS	3.385	C[CH](Nc1nc(N[CH](C)C2CC2)nc(n1)c3cccc(n3)C(F)(F)F)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C1CC1)Nc2nc(nc(n2)N[C@H](C)C3CC3)c4cccc(n4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C1CC1)Nc2nc(nc(n2)NC(C)C3CC3)c4cccc(n4)C(F)(F)F

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PDB entries from 2024-07-17

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